10-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,8,9,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraene-13,1'-cyclohexane]-4-amine

C24H31N9 — CID 166686087

About 10-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,8,9,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraene-13,1'-cyclohexane]-4-amine

10-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,8,9,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraene-13,1'-cyclohexane]-4-amine (PubChem CID 166686087) has the molecular formula C24H31N9 and a molecular weight of 445.58 g/mol. Its IUPAC name is 10-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,8,9,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraene-13,1'-cyclohexane]-4-amine.

Molecular Properties

• Compound Name: 10-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,8,9,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraene-13,1'-cyclohexane]-4-amine
• PubChem CID: 166686087
• Molecular Formula: C24H31N9
• Molecular Weight: 445.58 g/mol
• Exact Mass: 445.27
• IUPAC Name: 10-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,8,9,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraene-13,1'-cyclohexane]-4-amine
• SMILES: C=C1NCC2(CCCCC2)c2c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3nn21
• InChI: InChI=1S/C24H31N9/c1-17-27-16-24(8-4-3-5-9-24)22-21-19(30-33(17)22)15-26-23(29-21)28-20-7-6-18(14-25-20)32-12-10-31(2)11-13-32/h6-7,14-15,27H,1,3-5,8-13,16H2,2H3,(H,25,28,29)
• InChIKey: POPKLJBLTAZEID-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 87.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.58
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 10-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,8,9,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraene-13,1'-cyclohexane]-4-amine?

The IUPAC name of 10-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,8,9,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraene-13,1'-cyclohexane]-4-amine (CID 166686087) is 10-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,8,9,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraene-13,1'-cyclohexane]-4-amine.

What is the SMILES notation for 10-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,8,9,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraene-13,1'-cyclohexane]-4-amine?

The canonical SMILES for 10-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,8,9,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraene-13,1'-cyclohexane]-4-amine is C=C1NCC2(CCCCC2)c2c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3nn21.

What is the InChIKey of 10-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,8,9,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraene-13,1'-cyclohexane]-4-amine?

The InChIKey is POPKLJBLTAZEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N9/c1-17-27-16-24(8-4-3-5-9-24)22-21-19(30-33(17)22)15-26-23(29-21)28-20-7-6-18(14-25-20)32-12-10-31(2)11-13-32/h6-7,14-15,27H,1,3-5,8-13,16H2,2H3,(H,25,28,29).

What are the key properties of 10-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,8,9,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraene-13,1'-cyclohexane]-4-amine?

10-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,8,9,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraene-13,1'-cyclohexane]-4-amine has a molecular weight of 445.58 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,8,9,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraene-13,1'-cyclohexane]-4-amine is sourced from PubChem (CID 166686087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).